Email this article Structure of pyridoxine solvates in aqueous solution from quantum-chemical calculations and NMR spectroscopy
- Authors: Gamov G.A.1, Aleksandriiskii V.V.1,2, Sharnin V.A.1,2
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Affiliations:
- Ivanovo State University of Chemistry and Technology
- Krestov Institute of Solution Chemistry
- Issue: Vol 58, No 2 (2017)
- Pages: 276-282
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/161156
- DOI: https://doi.org/10.1134/S0022476617020081
- ID: 161156
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Abstract
A geometric optimization is performed for the neutral, zwitterionic, and protonated forms of pyridoxine in vacuum and in water with a solvent within the polarizable continuum model (PCM). The structural parameters are optimized for pyridoxine complexes in the neutral and zwitterionic forms with 4-10 water molecules. An analysis is performed of how the number of molecules of the solvent set by the model affects the agreement between the calculated and experimental NMR spectra.
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About the authors
G. A. Gamov
Ivanovo State University of Chemistry and Technology
Author for correspondence.
Email: georgegamov38@gmail.com
Russian Federation, Ivanovo
V. V. Aleksandriiskii
Ivanovo State University of Chemistry and Technology; Krestov Institute of Solution Chemistry
Email: georgegamov38@gmail.com
Russian Federation, Ivanovo; Ivanovo
V. A. Sharnin
Ivanovo State University of Chemistry and Technology; Krestov Institute of Solution Chemistry
Email: georgegamov38@gmail.com
Russian Federation, Ivanovo; Ivanovo
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